Primary working directories : /scratch/9491277 Secondary working directories : /scratch/9491277 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/ts-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/ts-15/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node340.cluster 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 2.0315359244 0.274931969 -0.770334903 H 2.4760821212 -0.682526451 -1.0448384728 H 1.8348444323 0.8476573867 -1.6755319792 H 2.7452893719 0.8259867289 -0.1591341753 C 0.7330740302 0.0477408333 0.0093733428 C -0.2849318192 -0.6737968232 -0.8996696498 H 0.0865352871 -1.6689054083 -1.1500138715 H -0.3622743755 -0.1064889363 -1.8301148759 C -1.6611997511 -0.7524756649 -0.2389564924 H -1.6294247005 -1.4345944229 0.6105517464 H -2.3767189021 -1.1718002176 -0.9516715351 C -2.1033675205 0.620006905 0.2053890653 H -2.5020139813 1.2510442726 -0.5856844419 H -2.7002461655 0.6688606636 1.111808601 H -1.0012299437 1.1771335916 0.4621090228 C 1.0165043085 -0.7471166491 1.2860017963 H 0.1193362045 -0.8361363595 1.8979728716 H 1.3815147174 -1.7499527415 1.0575090885 H 1.7703621619 -0.2298901963 1.8786860892 O 0.2429015999 1.3248295197 0.3283817732 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.39 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node340.cluster(x86_64) 64 bit mpp version DATE: 02-Apr-18 TIME: 08:23:39 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2660000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.839046523 0.519546126 -1.455721996 2 H 1.00 4.679117088 -1.289788070 -1.974458565 3 H 1.00 3.467353471 1.601840314 -3.166296565 4 H 1.00 5.187845064 1.560888706 -0.300720009 5 C 6.00 1.385309151 0.090217100 0.017713051 6 C 6.00 -0.538443104 -1.273291464 -1.700129247 7 H 1.00 0.163527993 -3.153774161 -2.173211264 8 H 1.00 -0.684599354 -0.201234926 -3.458415904 9 C 6.00 -3.139212579 -1.421972927 -0.451562328 10 H 1.00 -3.079166436 -2.710990569 1.153775590 11 H 1.00 -4.491347816 -2.214381492 -1.798398568 12 C 6.00 -3.974788567 1.171643250 0.388129084 13 H 1.00 -4.728121202 2.364131053 -1.106783195 14 H 1.00 -5.102725740 1.263963474 2.101013766 15 H 1.00 -1.892050388 2.224460108 0.873259496 16 C 6.00 1.920914754 -1.411845855 2.430191200 17 H 1.00 0.225512744 -1.580068728 3.586648932 18 H 1.00 2.610684462 -3.306931424 1.998402559 19 H 1.00 3.345499639 -0.434429511 3.550202195 20 O 8.00 0.459017501 2.503564963 0.620551618 Bond lengths in Bohr (Angstrom) 1-2 2.061188108 1-3 2.058052912 1-4 2.058562960 1-5 2.894159868 5-6 2.917355053 ( 1.090733770) ( 1.089074696) ( 1.089344602) ( 1.531523441) ( 1.543797805) 5-16 2.891905479 5-20 2.654369693 6- 7 2.062228210 6- 8 2.064519034 6- 9 2.888776106 ( 1.530330470) ( 1.404631946) ( 1.091284169) ( 1.092496420) ( 1.528674477) 9-10 2.059680036 9-11 2.066433859 9-12 2.851335437 12-13 2.055310181 12-14 2.052983007 ( 1.089935733) ( 1.093509702) ( 1.508861728) ( 1.087623305) ( 1.086391818) 12-15 2.383605080 15-20 2.381025201 16-17 2.059145794 16-18 2.062419209 16-19 2.058934053 ( 1.261349484) ( 1.259984271) ( 1.089653024) ( 1.091385241) ( 1.089540976) Bond angles 1- 5- 6 109.18512971 1- 5-16 110.16537834 1- 5-20 106.05825053 2- 1- 3 109.02959320 2-1-4 108.55471232 2-1-5 110.08739230 3-1-4 108.58150805 3-1-5 110.36749143 4-1-5 110.17576121 5-6-7 109.68246154 5-6-8 107.78687575 5-6-9 111.29848732 5-16-17 111.00530122 5-16-18 111.37997739 5-16-19 109.59506409 5-20-15 105.19504117 6- 5-16 111.75194696 6- 5-20 109.18111137 6- 9-10 110.04975381 6- 9-11 109.09469416 6- 9-12 110.13888258 7- 6- 8 107.59187903 7- 6- 9 111.01891225 8- 6- 9 109.33511148 9-12-13 114.89599018 9-12-14 116.59067708 9-12-15 101.86742416 10- 9-11 106.68352128 10- 9-12 110.38224618 11- 9-12 110.42592652 12-15-20 153.24719548 13-12-14 112.29542181 13-12-15 102.24141003 14-12-15 106.88137224 16- 5-20 110.32904984 17-16-18 108.53484710 17-16-19 107.63518418 18-16-19 108.58343049 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 144 NUMBER OF SYMMETRY AOS: 144 NUMBER OF CONTRACTIONS: 48 ( 48A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 338.63232550 Eigenvalues of metric 1 0.198E+00 0.210E+00 0.224E+00 0.234E+00 0.264E+00 0.306E+00 0.335E+00 0.351E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 4.981 MB (compressed) written to integral file ( 84.7%) Node minimum: 1.311 MB, node maximum: 2.097 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 231084. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 231084 RECORD LENGTH: 524288 Memory used in sort: 0.79 MW SORT1 READ 766839. AND WROTE 224548. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.05 SEC SORT2 READ 669936. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC Node minimum: 230300. Node maximum: 231084. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.58 0.44 REAL TIME * 1.54 SEC DISK USED * 15.42 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 29 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -305.65051272 894.393305 -0.94151 -1.57870 -0.46564 0 start 2 0.000D+00 0.959D-02 -305.76540594 889.477216 -0.22885 -0.54204 -0.20122 1 diag,B 3 0.171D-01 0.267D-02 -305.77879293 888.580417 -0.19792 -0.53002 -0.18082 2 diag,B 4 0.441D-02 0.137D-02 -305.78719665 888.242284 -0.08036 -0.48873 -0.16458 3 diag,B 5 0.322D-02 0.955D-03 -305.79329710 888.082748 0.04043 -0.47813 -0.15663 4 diag,B 6 0.334D-02 0.647D-03 -305.79718935 887.903335 0.20661 -0.45708 -0.14717 5 diag,B 7 0.383D-02 0.283D-03 -305.79763705 887.856602 0.26302 -0.44419 -0.14497 6 fixocc 8 0.973D-03 0.159D-03 -305.79781957 887.833069 0.29753 -0.44345 -0.14480 7 diag,B 9 0.926D-03 0.912D-04 -305.79786602 887.837267 0.30103 -0.44019 -0.14467 8 diag,B 10 0.328D-03 0.507D-04 -305.79789223 887.830597 0.30889 -0.43877 -0.14410 9 orth 11 0.338D-03 0.253D-04 -305.79789780 887.830080 0.30813 -0.43808 -0.14378 9 diag,B 12 0.110D-03 0.165D-04 -305.79790033 887.829423 0.30880 -0.43812 -0.14373 9 diag,B 13 0.548D-04 0.155D-04 -305.79790592 887.829097 0.30865 -0.43826 -0.14371 9 diag,B 14 0.127D-03 0.140D-04 -305.79792084 887.825803 0.30944 -0.43873 -0.14349 9 diag,B 15 0.488D-03 0.880D-05 -305.79792561 887.824606 0.30853 -0.43897 -0.14330 9 diag,B 16 0.393D-03 0.207D-05 -305.79792573 887.824656 0.30820 -0.43918 -0.14328 9 diag,B 17 0.670D-04 0.643D-06 -305.79792573 887.824671 0.30814 -0.43916 -0.14327 9 diag,B 18 0.602D-05 0.152D-06 -305.79792573 887.824664 0.30814 -0.43916 -0.14327 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -305.797925731078 Nuclear energy 338.63232550 One-electron energy -1088.34258310 Two-electron energy 443.91233188 Virial quotient -1.00779298 !RHF STATE 1.1 Dipole moment 0.30814497 -0.43916187 -0.14327389 Dipole moment /Debye 0.78317509 -1.11616502 -0.36414206 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.279656 -11.105697 -11.047345 -11.045888 -11.038652 -11.037937 -10.998259 -1.281057 -1.034003 -0.990536 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.908579 -0.877824 -0.769265 -0.706726 -0.620489 -0.599362 -0.577840 -0.566382 -0.535680 -0.524857 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.499228 -0.479057 -0.472852 -0.445437 -0.434056 -0.428158 -0.400659 -0.355352 -0.396251 0.542227 31.1 0.588362 HOMO 29.1 -0.396251 = -10.7825eV LUMO 30.1 0.542227 = 14.7547eV LUMO-HOMO 0.938478 = 25.5373eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.69 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.75 0.16 0.44 REAL TIME * 1.94 SEC DISK USED * 58.22 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.839046523 0.519546126 -1.455721996 2 H 1.00 4.679117088 -1.289788070 -1.974458565 3 H 1.00 3.467353471 1.601840314 -3.166296565 4 H 1.00 5.187845064 1.560888706 -0.300720009 5 C 6.00 1.385309151 0.090217100 0.017713051 6 C 6.00 -0.538443104 -1.273291464 -1.700129247 7 H 1.00 0.163527993 -3.153774161 -2.173211264 8 H 1.00 -0.684599354 -0.201234926 -3.458415904 9 C 6.00 -3.139212579 -1.421972927 -0.451562328 10 H 1.00 -3.079166436 -2.710990569 1.153775590 11 H 1.00 -4.491347816 -2.214381492 -1.798398568 12 C 6.00 -3.974788567 1.171643250 0.388129084 13 H 1.00 -4.728121202 2.364131053 -1.106783195 14 H 1.00 -5.102725740 1.263963474 2.101013766 15 H 1.00 -1.892050388 2.224460108 0.873259496 16 C 6.00 1.920914754 -1.411845855 2.430191200 17 H 1.00 0.225512744 -1.580068728 3.586648932 18 H 1.00 2.610684462 -3.306931424 1.998402559 19 H 1.00 3.345499639 -0.434429511 3.550202195 20 O 8.00 0.459017501 2.503564963 0.620551618 Bond lengths in Bohr (Angstrom) 1-2 2.061188108 1-3 2.058052912 1-4 2.058562960 1-5 2.894159868 5-6 2.917355053 ( 1.090733770) ( 1.089074696) ( 1.089344602) ( 1.531523441) ( 1.543797805) 5-16 2.891905479 5-20 2.654369693 6- 7 2.062228210 6- 8 2.064519034 6- 9 2.888776106 ( 1.530330470) ( 1.404631946) ( 1.091284169) ( 1.092496420) ( 1.528674477) 9-10 2.059680036 9-11 2.066433859 9-12 2.851335437 12-13 2.055310181 12-14 2.052983007 ( 1.089935733) ( 1.093509702) ( 1.508861728) ( 1.087623305) ( 1.086391818) 12-15 2.383605080 15-20 2.381025201 16-17 2.059145794 16-18 2.062419209 16-19 2.058934053 ( 1.261349484) ( 1.259984271) ( 1.089653024) ( 1.091385241) ( 1.089540976) Bond angles 1- 5- 6 109.18512971 1- 5-16 110.16537834 1- 5-20 106.05825053 2- 1- 3 109.02959320 2-1-4 108.55471232 2-1-5 110.08739230 3-1-4 108.58150805 3-1-5 110.36749143 4-1-5 110.17576121 5-6-7 109.68246154 5-6-8 107.78687575 5-6-9 111.29848732 5-16-17 111.00530122 5-16-18 111.37997739 5-16-19 109.59506409 5-20-15 105.19504117 6- 5-16 111.75194696 6- 5-20 109.18111137 6- 9-10 110.04975381 6- 9-11 109.09469416 6- 9-12 110.13888258 7- 6- 8 107.59187903 7- 6- 9 111.01891225 8- 6- 9 109.33511148 9-12-13 114.89599018 9-12-14 116.59067708 9-12-15 101.86742416 10- 9-11 106.68352128 10- 9-12 110.38224618 11- 9-12 110.42592652 12-15-20 153.24719548 13-12-14 112.29542181 13-12-15 102.24141003 14-12-15 106.88137224 16- 5-20 110.32904984 17-16-18 108.53484710 17-16-19 107.63518418 18-16-19 108.58343049 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 280 NUMBER OF SYMMETRY AOS: 273 NUMBER OF CONTRACTIONS: 163 ( 163A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 338.63232550 Eigenvalues of metric 1 0.202E-02 0.299E-02 0.450E-02 0.454E-02 0.630E-02 0.754E-02 0.125E-01 0.157E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 360.710 MB (compressed) written to integral file ( 48.7%) Node minimum: 114.033 MB, node maximum: 129.761 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 29777220. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 92462767. AND WROTE 28036971. INTEGRALS IN 82 RECORDS. CPU TIME: 1.79 SEC, REAL TIME: 2.23 SEC SORT2 READ 84131705. AND WROTE 89331661. INTEGRALS IN 1485 RECORDS. CPU TIME: 0.59 SEC, REAL TIME: 0.91 SEC Node minimum: 29772765. Node maximum: 29781676. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.75 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 7.29 6.54 0.16 0.44 REAL TIME * 9.56 SEC DISK USED * 1.42 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 163 Previous basis size: 48 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999829 < 3.1| 3.1> = 0.999829 < 4.1| 4.1> = 0.999829 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999756 < 9.1| 9.1> = 0.999873 <10.1|10.1> = 0.999876 <11.1|11.1> = 0.999859 <12.1|12.1> = 0.999856 <13.1|13.1> = 0.999794 <14.1|14.1> = 0.999443 <15.1|15.1> = 0.999455 <16.1|16.1> = 0.999331 <17.1|17.1> = 0.999081 <18.1|18.1> = 0.999438 <19.1|19.1> = 0.999486 <20.1|20.1> = 0.999500 <21.1|21.1> = 0.999577 <22.1|22.1> = 0.998862 <23.1|23.1> = 0.998987 <24.1|24.1> = 0.999078 <25.1|25.1> = 0.999219 <26.1|26.1> = 0.999050 <27.1|27.1> = 0.998568 <28.1|28.1> = 0.996910 <29.1|29.1> = 0.996524 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -309.22736817 890.352064 0.31279 -0.45981 -0.14324 0 start 2 0.000D+00 0.103D-01 -309.52656635 885.823302 0.32473 -0.36268 -0.12584 1 diag,B 3 0.194D-01 0.237D-02 -309.55489625 885.947045 0.24020 -0.59357 -0.18199 2 diag,B 4 0.610D-02 0.828D-03 -309.55910658 885.650393 0.22844 -0.57331 -0.17713 3 diag,B 5 0.186D-02 0.302D-03 -309.56041927 885.658601 0.18525 -0.61101 -0.18526 4 diag,B 6 0.891D-03 0.144D-03 -309.56095287 885.684188 0.14898 -0.62165 -0.18792 5 diag,B 7 0.459D-03 0.790D-04 -309.56124152 885.704202 0.11366 -0.62723 -0.18934 6 diag,B 8 0.225D-03 0.608D-04 -309.56152999 885.745788 0.06103 -0.63499 -0.19154 7 orth 9 0.320D-03 0.349D-04 -309.56165004 885.775412 0.01279 -0.64111 -0.19307 8 diag,B 10 0.286D-03 0.128D-04 -309.56166290 885.782703 -0.00181 -0.64302 -0.19353 9 diag,B 11 0.961D-04 0.703D-05 -309.56166551 885.784155 -0.00335 -0.64326 -0.19362 9 diag,B 12 0.195D-04 0.601D-05 -309.56166833 885.784143 -0.00408 -0.64329 -0.19377 9 diag,B 13 0.196D-04 0.518D-05 -309.56167397 885.785212 -0.00392 -0.64315 -0.19424 9 diag,B 14 0.520D-04 0.305D-05 -309.56167627 885.785553 -0.00394 -0.64288 -0.19471 9 diag,B 15 0.495D-04 0.105D-05 -309.56167638 885.785466 -0.00327 -0.64277 -0.19481 9 diag,B 16 0.978D-05 0.524D-06 -309.56167639 885.785204 -0.00317 -0.64273 -0.19481 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.561676390061 Nuclear energy 338.63232550 One-electron energy -1091.08660368 Two-electron energy 442.89260180 Virial quotient -1.00032036 !RHF STATE 1.1 Dipole moment -0.00317449 -0.64273237 -0.19480738 Dipole moment /Debye -0.00806822 -1.63355575 -0.49511854 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.575524 -11.284685 -11.227957 -11.227089 -11.225638 -11.223354 -11.217967 -1.342608 -1.079084 -1.034672 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.942247 -0.921289 -0.813550 -0.751259 -0.658744 -0.638750 -0.616134 -0.606171 -0.569692 -0.557134 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.532753 -0.523765 -0.513835 -0.500610 -0.480754 -0.476202 -0.463391 -0.427752 -0.436051 0.174002 31.1 0.205968 HOMO 29.1 -0.436051 = -11.8656eV LUMO 30.1 0.174002 = 4.7348eV LUMO-HOMO 0.610054 = 16.6004eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.54 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 14.34 7.05 6.54 0.16 0.44 REAL TIME * 17.06 SEC DISK USED * 1.43 GB SF USED * 0.11 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.839046523 0.519546126 -1.455721996 2 H 1.00 4.679117088 -1.289788070 -1.974458565 3 H 1.00 3.467353471 1.601840314 -3.166296565 4 H 1.00 5.187845064 1.560888706 -0.300720009 5 C 6.00 1.385309151 0.090217100 0.017713051 6 C 6.00 -0.538443104 -1.273291464 -1.700129247 7 H 1.00 0.163527993 -3.153774161 -2.173211264 8 H 1.00 -0.684599354 -0.201234926 -3.458415904 9 C 6.00 -3.139212579 -1.421972927 -0.451562328 10 H 1.00 -3.079166436 -2.710990569 1.153775590 11 H 1.00 -4.491347816 -2.214381492 -1.798398568 12 C 6.00 -3.974788567 1.171643250 0.388129084 13 H 1.00 -4.728121202 2.364131053 -1.106783195 14 H 1.00 -5.102725740 1.263963474 2.101013766 15 H 1.00 -1.892050388 2.224460108 0.873259496 16 C 6.00 1.920914754 -1.411845855 2.430191200 17 H 1.00 0.225512744 -1.580068728 3.586648932 18 H 1.00 2.610684462 -3.306931424 1.998402559 19 H 1.00 3.345499639 -0.434429511 3.550202195 20 O 8.00 0.459017501 2.503564963 0.620551618 Bond lengths in Bohr (Angstrom) 1-2 2.061188108 1-3 2.058052912 1-4 2.058562960 1-5 2.894159868 5-6 2.917355053 ( 1.090733770) ( 1.089074696) ( 1.089344602) ( 1.531523441) ( 1.543797805) 5-16 2.891905479 5-20 2.654369693 6- 7 2.062228210 6- 8 2.064519034 6- 9 2.888776106 ( 1.530330470) ( 1.404631946) ( 1.091284169) ( 1.092496420) ( 1.528674477) 9-10 2.059680036 9-11 2.066433859 9-12 2.851335437 12-13 2.055310181 12-14 2.052983007 ( 1.089935733) ( 1.093509702) ( 1.508861728) ( 1.087623305) ( 1.086391818) 12-15 2.383605080 15-20 2.381025201 16-17 2.059145794 16-18 2.062419209 16-19 2.058934053 ( 1.261349484) ( 1.259984271) ( 1.089653024) ( 1.091385241) ( 1.089540976) Bond angles 1- 5- 6 109.18512971 1- 5-16 110.16537834 1- 5-20 106.05825053 2- 1- 3 109.02959320 2-1-4 108.55471232 2-1-5 110.08739230 3-1-4 108.58150805 3-1-5 110.36749143 4-1-5 110.17576121 5-6-7 109.68246154 5-6-8 107.78687575 5-6-9 111.29848732 5-16-17 111.00530122 5-16-18 111.37997739 5-16-19 109.59506409 5-20-15 105.19504117 6- 5-16 111.75194696 6- 5-20 109.18111137 6- 9-10 110.04975381 6- 9-11 109.09469416 6- 9-12 110.13888258 7- 6- 8 107.59187903 7- 6- 9 111.01891225 8- 6- 9 109.33511148 9-12-13 114.89599018 9-12-14 116.59067708 9-12-15 101.86742416 10- 9-11 106.68352128 10- 9-12 110.38224618 11- 9-12 110.42592652 12-15-20 153.24719548 13-12-14 112.29542181 13-12-15 102.24141003 14-12-15 106.88137224 16- 5-20 110.32904984 17-16-18 108.53484710 17-16-19 107.63518418 18-16-19 108.58343049 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 416 NUMBER OF CONTRACTIONS: 327 ( 327A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 338.63232550 Eigenvalues of metric 1 0.319E-04 0.741E-04 0.128E-03 0.157E-03 0.220E-03 0.267E-03 0.309E-03 0.502E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6334.448 MB (compressed) written to integral file ( 50.5%) Node minimum: 2013.266 MB, node maximum: 2290.090 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 479353878. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 1566730682. AND WROTE 450556522. INTEGRALS IN 1298 RECORDS. CPU TIME: 27.18 SEC, REAL TIME: 34.20 SEC SORT2 READ 1352555148. AND WROTE 1438008006. INTEGRALS IN 26208 RECORDS. CPU TIME: 9.48 SEC, REAL TIME: 14.17 SEC Node minimum: 479318126. Node maximum: 479353878. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 1.91 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 75.58 61.22 7.05 6.54 0.16 0.44 REAL TIME * 91.73 SEC DISK USED * 22.55 GB SF USED * 0.11 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 327 Previous basis size: 163 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999999 < 3.1| 3.1> = 0.999999 < 4.1| 4.1> = 0.999999 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999958 < 9.1| 9.1> = 0.999951 <10.1|10.1> = 0.999950 <11.1|11.1> = 0.999955 <12.1|12.1> = 0.999955 <13.1|13.1> = 0.999954 <14.1|14.1> = 0.999932 <15.1|15.1> = 0.999937 <16.1|16.1> = 0.999929 <17.1|17.1> = 0.999919 <18.1|18.1> = 0.999926 <19.1|19.1> = 0.999926 <20.1|20.1> = 0.999925 <21.1|21.1> = 0.999907 <22.1|22.1> = 0.999912 <23.1|23.1> = 0.999915 <24.1|24.1> = 0.999904 <25.1|25.1> = 0.999904 <26.1|26.1> = 0.999905 <27.1|27.1> = 0.999885 <28.1|28.1> = 0.999847 <29.1|29.1> = 0.999853 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -309.61175633 885.784163 -0.00275 -0.64280 -0.19462 0 start 2 0.000D+00 0.262D-02 -309.63914444 886.151035 -0.01441 -0.64158 -0.19952 1 diag,B 3 0.941D-02 0.409D-03 -309.64070464 885.958800 -0.02138 -0.65728 -0.20280 2 diag,B 4 0.225D-02 0.830D-04 -309.64087116 885.963887 -0.02647 -0.67257 -0.20615 3 diag,B 5 0.524D-03 0.275D-04 -309.64089488 885.924406 -0.02927 -0.67899 -0.20693 4 diag,B 6 0.152D-03 0.961D-05 -309.64089866 885.931706 -0.03160 -0.68183 -0.20737 5 diag,B 7 0.682D-04 0.463D-05 -309.64090008 885.931978 -0.03339 -0.68241 -0.20738 6 diag,B 8 0.295D-04 0.314D-05 -309.64090117 885.933789 -0.03552 -0.68292 -0.20745 7 orth 9 0.101D-04 0.266D-05 -309.64090232 885.935791 -0.03849 -0.68334 -0.20754 8 diag,B 10 0.111D-04 0.177D-05 -309.64090317 885.938078 -0.04260 -0.68402 -0.20770 9 diag,B 11 0.150D-04 0.802D-06 -309.64090330 885.938903 -0.04424 -0.68426 -0.20778 9 diag,B 12 0.608D-05 0.372D-06 -309.64090331 885.939083 -0.04454 -0.68430 -0.20780 9 diag,B 13 0.228D-05 0.287D-06 -309.64090333 885.939057 -0.04448 -0.68429 -0.20781 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.640903328233 Nuclear energy 338.63232550 One-electron energy -1091.24275755 Two-electron energy 442.96952872 Virial quotient -1.00079133 !RHF STATE 1.1 Dipole moment -0.04448195 -0.68428514 -0.20780728 Dipole moment /Debye -0.11305444 -1.73916542 -0.52815883 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.575783 -11.285723 -11.224131 -11.223340 -11.222463 -11.216570 -11.211825 -1.342363 -1.078572 -1.034423 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.941669 -0.921169 -0.814179 -0.752486 -0.659943 -0.639932 -0.617205 -0.607723 -0.571156 -0.558396 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.534445 -0.525605 -0.515202 -0.503132 -0.483094 -0.477936 -0.464863 -0.430015 -0.437003 0.049146 31.1 0.055828 HOMO 29.1 -0.437003 = -11.8915eV LUMO 30.1 0.049146 = 1.3373eV LUMO-HOMO 0.486149 = 13.2288eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 4.95 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 174.58 98.99 61.22 7.05 6.54 0.16 0.44 REAL TIME * 197.89 SEC DISK USED * 22.61 GB SF USED * 0.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 789 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 748 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 803 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.14D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 7 ( 7 ) Number of closed-shell orbitals: 21 ( 21 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 298 ( 298 ) Memory could be reduced to 982.81 Mwords without degradation in triples Number of N-1 electron functions: 43 Number of N-2 electron functions: 903 Number of singly external CSFs: 12857 Number of doubly external CSFs: 60950253 Total number of CSFs: 60963110 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 209.88 sec, npass= 1 Memory used: 449.21 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 4.51D-17, Step= 9.06D-08, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 789 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 16.17 sec Construction of ABS: Pseudo-inverse stability 1.69E-10 Smallest eigenvalue of S 3.63E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.45E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.63E-05 (threshold= 3.63E-05, 0 functions deleted, 748 kept) Construction of CABS: Pseudo-inverse stability 7.76E-10 Smallest eigenvalue of S 1.96E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.96E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.96E-06 (threshold= 1.96E-06, 0 functions deleted, 748 kept) CPU time for basis constructions 1.51 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.02 sec TOTAL ALPHA BETA Singles Contributions MO -0.006839318 -0.003385383 -0.003453936 Singles Contributions CABS -0.013835222 -0.007266727 -0.006568495 Pure DF-RHF relaxation -0.013641843 CPU time for singles 5.13 sec AO(A)-basis ORBITAL loaded. Number of functions: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 803 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 283.06 sec CPU time for F12 matrices 76.74 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.38054485 -1.42580548 -311.08035065 -1.4394E+00 3.76E-01 3.04 1 1 1 0 0 2 1.38066488 -1.42475009 -311.07929526 1.0554E-03 2.60E-04 21.21 0 0 0 1 1 3 1.38123161 -1.42536196 -311.07990713 -6.1187E-04 2.85E-06 42.09 0 0 0 2 2 4 1.38125030 -1.42536742 -311.07991259 -5.4669E-06 2.23E-08 65.01 0 0 0 3 3 5 1.38125250 -1.42536747 -311.07991264 -4.3276E-08 2.55E-10 90.02 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.38379329 -1.43332081 -311.08786598 -7.9534E-03 3.65E-04 110.66 1 1 1 1 1 7 1.38378995 -1.43332189 -311.08786706 -1.0810E-06 2.65E-08 133.80 1 1 1 2 2 8 1.38379040 -1.43332150 -311.08786668 3.8578E-07 6.95E-11 158.84 1 1 1 3 3 CPU time for iterative RMP2-F12 158.84 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.232089680 -0.205241344 -0.014569205 -0.012279131 RMP2-F12/3*C(FIX) -0.224135641 -0.199255806 -0.013523121 -0.011356714 RMP2-F12/3*C(DX) -0.225560389 -0.200617436 -0.013565590 -0.011377363 RMP2-F12/3*C(FIX,DX) -0.239724401 -0.215237398 -0.013413123 -0.011073880 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.194392506 -0.906702869 -0.147696763 -0.139992875 RMP2-F12/3C(FIX) -1.426482186 -1.111944212 -0.162265968 -0.152272006 RMP2-F12/3*C(FIX) -1.418528147 -1.105958674 -0.161219884 -0.151349588 RMP2-F12/3*C(DX) -1.419952895 -1.107320304 -0.161262353 -0.151370238 RMP2-F12/3*C(FIX,DX) -1.434116907 -1.121940267 -0.161109886 -0.151066754 Reference energy -309.640903328233 CABS relaxation correction to RHF -0.013641843379 New reference energy -309.654545171612 RMP2-F12 singles (MO) energy -0.006839318468 RMP2-F12 pair energy -1.426482185797 RMP2-F12 correlation energy -1.433321504265 RMP2-F12/3C(FIX) energy -311.087866675877 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.37603104 -1.19638600 -310.83728933 -1.19638600 -0.00457193 0.61D-04 0.17D-02 1 1 789.51 2 1.38038648 -1.20133770 -310.84224103 -0.00495169 -0.00001119 0.27D-05 0.41D-05 2 2 810.22 3 1.38052470 -1.20141624 -310.84231957 -0.00007854 -0.00000015 0.12D-06 0.26D-07 3 3 831.19 4 1.38052973 -1.20141723 -310.84232056 -0.00000099 0.00000000 0.35D-08 0.44D-09 4 4 853.15 Norm of t1 vector: 0.05624217 S-energy: -0.00568015 T1 diagnostic: 0.00091836 Norm of t2 vector: 0.61430167 P-energy: -1.19573708 Alpha-Beta: -0.90852999 Alpha-Alpha: -0.14770897 Beta-Beta: -0.13949812 Spin contamination 0.00000000 Reference energy -309.654545171612 RHF-RMP2 correlation energy -1.201417226895 !RHF-RMP2 energy -310.855962398507 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.38848775 -1.20080013 -310.84170346 -1.20080013 -0.03566683 0.76D-02 0.70D-02 1 1 1883.32 2 1.42168122 -1.23328398 -310.87418731 -0.03248385 -0.00326493 0.52D-03 0.94D-03 2 2 2911.09 3 1.43734179 -1.24074007 -310.88164340 -0.00745609 -0.00051571 0.39D-03 0.66D-04 3 3 3927.19 4 1.44561099 -1.24335141 -310.88425474 -0.00261135 -0.00013068 0.11D-03 0.15D-04 4 4 4808.33 5 1.45083828 -1.24409539 -310.88499872 -0.00074398 -0.00003776 0.36D-04 0.33D-05 5 5 5690.45 6 1.45437380 -1.24439950 -310.88530283 -0.00030411 -0.00000648 0.49D-05 0.93D-06 6 6 6573.52 7 1.45581617 -1.24453162 -310.88543495 -0.00013212 -0.00000116 0.83D-06 0.17D-06 6 1 7456.16 8 1.45602525 -1.24452913 -310.88543246 0.00000249 -0.00000033 0.27D-06 0.42D-07 6 3 8339.92 9 1.45620018 -1.24455612 -310.88545945 -0.00002698 -0.00000009 0.71D-07 0.10D-07 6 2 9224.70 10 1.45618875 -1.24454922 -310.88545255 0.00000689 -0.00000002 0.15D-07 0.35D-08 6 5 10246.55 11 1.45623296 -1.24455296 -310.88545629 -0.00000374 0.00000000 0.30D-08 0.63D-09 6 4 11255.38 12 1.45622240 -1.24455087 -310.88545420 0.00000209 0.00000000 0.11D-08 0.20D-09 6 1 12251.87 13 1.45622663 -1.24455070 -310.88545403 0.00000017 0.00000000 0.50D-09 0.46D-10 6 6 13248.43 Norm of t1 vector: 0.18526908 S-energy: -0.00642134 T1 diagnostic: 0.01866541 D1 diagnostic: 0.09512949 Norm of t2 vector: 0.64953983 P-energy: -1.23812935 Alpha-Beta: -0.97248191 Alpha-Alpha: -0.13570239 Beta-Beta: -0.12994505 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 17 1 1 0.08607288 18 1 1 -0.07484479 Spin contamination 0.00000000 Memory could be reduced to 1071.38 Mwords without degradation in triples RESULTS ======= Reference energy -309.640903328233 CABS relaxation correction to RHF -0.013641843379 New reference energy -309.654545171612 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006421344816 RCCSD-F12a pair energy -1.462396666934 RCCSD-F12a correlation energy -1.468818011750 Triples (T) contribution -0.050790555203 Total correlation energy -1.519608566953 RHF-RCCSD-F12a energy -311.123363183362 RHF-RCCSD[T]-F12a energy -311.175857987986 RHF-RCCSD-T-F12a energy -311.173522595597 !RHF-RCCSD(T)-F12a energy -311.174153738565 Program statistics: Available memory in ccsd: 2659995808 Min. memory needed in ccsd: 168031841 Max. memory used in ccsd: 246421662 Max. memory used in cckext: 197924963 (13 integral passes) Max. memory used in cckint: 449214363 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.07 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 6.24 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 38503.96 38329.37 98.99 61.22 7.05 6.54 0.16 0.44 REAL TIME * 39767.90 SEC DISK USED * 45.82 GB SF USED * 55.84 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -311.17415374 -309.64090333 -309.56167639 -305.79792573 ********************************************************************************************************************************** Variable memory released